(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C120H143N15O23S2 — CID 157240744

About (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 157240744) has the molecular formula C120H143N15O23S2 and a molecular weight of 2227.68 g/mol. Its IUPAC name is (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• PubChem CID: 157240744
• Molecular Formula: C120H143N15O23S2
• Molecular Weight: 2227.68 g/mol
• Exact Mass: 2225.99
• IUPAC Name: (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)NCCCCCc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H50N6O8S.C41H49N5O8S.C38H44N4O7/c1-5-27-22-41(27,39(50)46-56(52,53)29-15-16-29)45-37(48)33-19-28-23-47(33)38(49)36(24(2)3)44-40(51)42-17-11-7-10-14-26-18-30-32(21-34(26)54-4)43-31(20-35(30)55-28)25-12-8-6-9-13-25;1-5-27-23-41(27,38(49)45-55(51,52)29-16-17-29)44-36(47)33-21-28-24-46(33)37(48)35(40(2,3)4)43-39(50)53-19-11-7-8-12-25-15-18-31-30(20-25)34(54-28)22-32(42-31)26-13-9-6-10-14-26;1-5-25-21-38(25,35(45)46)41-33(43)30-19-26-22-42(30)34(44)32(37(2,3)4)40-36(47)48-17-11-7-8-12-23-15-16-28-27(18-23)31(49-26)20-29(39-28)24-13-9-6-10-14-24/h5-6,8-9,12-13,18,20-21,24,27-29,33,36H,1,7,10-11,14-17,19,22-23H2,2-4H3,(H,45,48)(H,46,50)(H2,42,44,51);5-6,9-10,13-15,18,20,22,27-29,33,35H,1,7-8,11-12,16-17,19,21,23-24H2,2-4H3,(H,43,50)(H,44,47)(H,45,49);5-6,9-10,13-16,18,20,25-26,30,32H,1,7-8,11-12,17,19,21-22H2,2-4H3,(H,40,47)(H,41,43)(H,45,46)/t27-,28-,33+,36+,41-;27-,28-,33+,35-,41-;25-,26-,30+,32-,38-/m111/s1
• InChIKey: AVEJQKFUAUASGN-IKULIPTESA-N
• XLogP: 14.03
• TPSA: 505.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2227.68
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 157240744) is (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)NCCCCCc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

The InChIKey is AVEJQKFUAUASGN-IKULIPTESA-N. The full InChI is InChI=1S/C41H50N6O8S.C41H49N5O8S.C38H44N4O7/c1-5-27-22-41(27,39(50)46-56(52,53)29-15-16-29)45-37(48)33-19-28-23-47(33)38(49)36(24(2)3)44-40(51)42-17-11-7-10-14-26-18-30-32(21-34(26)54-4)43-31(20-35(30)55-28)25-12-8-6-9-13-25;1-5-27-23-41(27,38(49)45-55(51,52)29-16-17-29)44-36(47)33-21-28-24-46(33)37(48)35(40(2,3)4)43-39(50)53-19-11-7-8-12-25-15-18-31-30(20-25)34(54-28)22-32(42-31)26-13-9-6-10-14-26;1-5-25-21-38(25,35(45)46)41-33(43)30-19-26-22-42(30)34(44)32(37(2,3)4)40-36(47)48-17-11-7-8-12-23-15-16-28-27(18-23)31(49-26)20-29(39-28)24-13-9-6-10-14-24/h5-6,8-9,12-13,18,20-21,24,27-29,33,36H,1,7,10-11,14-17,19,22-23H2,2-4H3,(H,45,48)(H,46,50)(H2,42,44,51);5-6,9-10,13-15,18,20,22,27-29,33,35H,1,7-8,11-12,16-17,19,21,23-24H2,2-4H3,(H,43,50)(H,44,47)(H,45,49);5-6,9-10,13-16,18,20,25-26,30,32H,1,7-8,11-12,17,19,21-22H2,2-4H3,(H,40,47)(H,41,43)(H,45,46)/t27-,28-,33+,36+,41-;27-,28-,33+,35-,41-;25-,26-,30+,32-,38-/m111/s1.

What are the key properties of (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?

(3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 2227.68 g/mol, XLogP of 14.03, 21 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(1R,2S)-1-[[(3R,5S,8S)-8-tert-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-7,10-dioxo-22-phenyl-8-propan-2-yl-2-oxa-6,9,11,21-tetrazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 157240744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).